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23766-28-1 molecular structure
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5-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

ChemBase ID: 796722
Molecular Formular: C8H5ClN2OS
Molecular Mass: 212.6561
Monoisotopic Mass: 211.98111147
SMILES and InChIs

SMILES:
o1c(=S)[nH]nc1c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)c1n[nH]c(=S)o1
InChI:
InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKey:
MUFWSGAENICYQA-UHFFFAOYSA-N

Cite this record

CBID:796722 http://www.chembase.cn/molecule-796722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
IUPAC Traditional name
5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
Synonyms
5-(4-Chlorophenyl)-1,3,4-oxadiazole-2(3H)-thione
CAS Number
23766-28-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4048 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4048 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.462019  H Acceptors
H Donor LogD (pH = 5.5) 3.11591 
LogD (pH = 7.4) 2.4686873  Log P 3.1555243 
Molar Refractivity 54.682 cm3 Polarizability 21.154467 Å3
Polar Surface Area 33.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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